(7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C44H55N13O3S — CID 176947001

About (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176947001) has the molecular formula C44H55N13O3S and a molecular weight of 846.08 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176947001
• Molecular Formula: C44H55N13O3S
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.43
• IUPAC Name: (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C)C1N(C(=O)n2cnc(C#N)n2)CC12CCCCN(c1cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCCN(C4CCOC4)CC3C)n1)C2
• InChI: InChI=1S/C44H55N13O3S/c1-27(2)38-43(25-56(38)42(58)57-26-48-34(21-46)51-57)12-4-5-15-54(24-43)35-19-32(49-41(50-35)55-17-8-16-53(22-28(55)3)29-11-18-59-23-29)37-30-9-6-13-44(39(30)60-52-37)14-7-10-33-36(44)31(20-45)40(47)61-33/h19,26-29,38H,4-18,22-25,47H2,1-3H3/t28?,29?,38?,43?,44-/m0/s1
• InChIKey: HKGDXDQNQAEIQL-MASSWSLLSA-N
• XLogP: 5.74
• TPSA: 195.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176947001) is (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C)C1N(C(=O)n2cnc(C#N)n2)CC12CCCCN(c1cc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(N3CCCN(C4CCOC4)CC3C)n1)C2.

What is the InChIKey of (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is HKGDXDQNQAEIQL-MASSWSLLSA-N. The full InChI is InChI=1S/C44H55N13O3S/c1-27(2)38-43(25-56(38)42(58)57-26-48-34(21-46)51-57)12-4-5-15-54(24-43)35-19-32(49-41(50-35)55-17-8-16-53(22-28(55)3)29-11-18-59-23-29)37-30-9-6-13-44(39(30)60-52-37)14-7-10-33-36(44)31(20-45)40(47)61-33/h19,26-29,38H,4-18,22-25,47H2,1-3H3/t28?,29?,38?,43?,44-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 846.08 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[2-(3-cyano-1,2,4-triazole-1-carbonyl)-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]-2-[2-methyl-4-(oxolan-3-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176947001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).